7-chloro-2-fluoro-6-(2-methoxyethoxy)cyclohepta-1,3,6-triene-1-carbaldehyde

C11H12ClFO3 — CID 143712597

IUPAC7-chloro-2-fluoro-6-(2-methoxyethoxy)cyclohepta-1,3,6-triene-1-carbaldehyde
SMILESCOCCOC1=C(Cl)C(C=O)=C(F)C=CC1
InChIInChI=1S/C11H12ClFO3/c1-15-5-6-16-10-4-2-3-9(13)8(7-14)11(10)12/h2-3,7H,4-6H2,1H3
InChIKeyRQVVJTFLDRNHOR-UHFFFAOYSA-N
MW246.66 g/mol
LogP2.48
Rot. Bonds5

About 7-chloro-2-fluoro-6-(2-methoxyethoxy)cyclohepta-1,3,6-triene-1-carbaldehyde

7-chloro-2-fluoro-6-(2-methoxyethoxy)cyclohepta-1,3,6-triene-1-carbaldehyde (PubChem CID 143712597) has the molecular formula C11H12ClFO3 and a molecular weight of 246.66 g/mol. Its IUPAC name is 7-chloro-2-fluoro-6-(2-methoxyethoxy)cyclohepta-1,3,6-triene-1-carbaldehyde.

Molecular Properties

Compound Name7-chloro-2-fluoro-6-(2-methoxyethoxy)cyclohepta-1,3,6-triene-1-carbaldehyde
PubChem CID143712597
Molecular FormulaC11H12ClFO3
Molecular Weight246.66 g/mol
Exact Mass246.05
IUPAC Name7-chloro-2-fluoro-6-(2-methoxyethoxy)cyclohepta-1,3,6-triene-1-carbaldehyde
SMILESCOCCOC1=C(Cl)C(C=O)=C(F)C=CC1
InChIInChI=1S/C11H12ClFO3/c1-15-5-6-16-10-4-2-3-9(13)8(7-14)11(10)12/h2-3,7H,4-6H2,1H3
InChIKeyRQVVJTFLDRNHOR-UHFFFAOYSA-N
XLogP2.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.66
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-fluoro-6-(2-methoxyethoxy)cyclohepta-1,3,6-triene-1-carbaldehyde?
The IUPAC name of 7-chloro-2-fluoro-6-(2-methoxyethoxy)cyclohepta-1,3,6-triene-1-carbaldehyde (CID 143712597) is 7-chloro-2-fluoro-6-(2-methoxyethoxy)cyclohepta-1,3,6-triene-1-carbaldehyde.
What is the SMILES notation for 7-chloro-2-fluoro-6-(2-methoxyethoxy)cyclohepta-1,3,6-triene-1-carbaldehyde?
The canonical SMILES for 7-chloro-2-fluoro-6-(2-methoxyethoxy)cyclohepta-1,3,6-triene-1-carbaldehyde is COCCOC1=C(Cl)C(C=O)=C(F)C=CC1.
What is the InChIKey of 7-chloro-2-fluoro-6-(2-methoxyethoxy)cyclohepta-1,3,6-triene-1-carbaldehyde?
The InChIKey is RQVVJTFLDRNHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO3/c1-15-5-6-16-10-4-2-3-9(13)8(7-14)11(10)12/h2-3,7H,4-6H2,1H3.
What are the key properties of 7-chloro-2-fluoro-6-(2-methoxyethoxy)cyclohepta-1,3,6-triene-1-carbaldehyde?
7-chloro-2-fluoro-6-(2-methoxyethoxy)cyclohepta-1,3,6-triene-1-carbaldehyde has a molecular weight of 246.66 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-fluoro-6-(2-methoxyethoxy)cyclohepta-1,3,6-triene-1-carbaldehyde is sourced from PubChem (CID 143712597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).